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The PM3 and B3LYP methods were employed to calculate the properties of 18 7-substituted fluoroquinolones. The correlation between biological activity (against gram-positive organisms or gram-negative organisms) and structural properties was obtained by using multiple linear regression (MLR) methods. The best model generated correlates the antibacterial activity with EHOMO and QF8 for gram-positive organisms, and EHOMO and dipole moment for gram-negative organisms, respectively. It suggests that the interaction mechanisms of fluoroquinolons with gram-positive and gram-negative organisms are different.
The PM3 and B3LYP methods were used to calculate the properties of 18 7-substituted fluoroquinolones. The correlation between biological activity (against gram-positive organisms or gram-negative organisms) was obtained by using multiple linear regression (MLR) methods. The best model generated correlates of the antibacterial activity with EHOMO and QF8 for gram-positive organisms, and EHOMO and dipole moment for gram-negative organisms, respectively. It suggests that the interaction mechanisms of fluoroquinolons with gram-positive and gram-negative organisms are different .